FMO DATABASE

FMODB ID: ZY44N

Calculation Name: 3ZHE-B-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3ZHE

Chain ID: B

ChEMBL ID:

UniProt ID: G5EF47

Base Structure: X-ray

Registration Date: 2023-06-20

Reference: C. Watanabe, N. Tani, K. Kamisaka, T. Honma et al., Interaction energy analysis of Apo structure dataset on FMODB, To be published.

DOI:

IFIE MAP

IFIE Diagram

Modeling method

Optimization	MOE:Amber10:EHT
Restraint	OptH
Protonation	MOE:Protonate 3D
Complement	MOE:Structure Preparation
Water	No
Procedure	Auto-FMO protocol ver. 2.20220422

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	391
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-6737563.55922
FMO2-HF: Nuclear repulsion	6576610.198917
FMO2-HF: Total energy	-160953.360303
FMO2-MP2: Total energy	-161416.366873

3D Structure

Snapshot

Ligand structure

Ligand Interaction

Ligand binding energy

IFIE [kcal/mol]	PIEDA [kcal/mol]				Charge transfer value [e]
IFIE SUMIFIE SUM at MP2 level.	ESElectro static interaction energy.	EXExchange-repulsion energy.	CT+mixCharge transfer and mixing terms energy.	DI(MP2)Dispersion energy.	q(I=>J)Charge transfer value from I to J fragments.
N/A	N/A	N/A	N/A	N/A	N/A

Interactive mode: IFIE and PIEDA for fragment #1(B:1:MET)

Summations of interaction energy for fragment #1(B:1:MET)

IFIE [kcal/mol]	PIEDA [kcal/mol]				Charge transfer value [e]
IFIE SUMIFIE SUM at MP2 level.	ESElectro static interaction energy.	EXExchange-repulsion energy.	CT+mixCharge transfer and mixing terms energy.	DI(MP2)Dispersion energy.	q(I=>J)Charge transfer value from I to J fragments.
-9.859	-4.381	5.932	-3.775	-7.634	0.002

Interaction energy analysis for fragmet #1(B:1:MET)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.008 / q_NPA : -0.001

Distance from base fragment(s) [Å]

Dist

Interaction energy by IFIE and PIEDA
[kcal/mol]

| Total | > | ES | > | EX | >
| CT+mix | > | DI(MP2) | >

Fragment charge [e]

FCHARGE q_Mulliken
q_NPA q(I=>J)

Residue

Res # RES

Sort

Graph Options

X Axis Label
Y Axis Max Y Axis Min
Display ES EX CT+mix DI(MP2)

frag_NumFragment number.	ChainChain species.	Res #Residue number.	RES3-letter code of amino acid residue, ligand and solvent molecule.	FCHARGEFormal charge [e].	q_MullikenFragment charge evaluated by Mulliken charge [e].	q_NPAFragment charge evaluated by natural population analysis(NPA) charge [e].	DISTDistance from Ligand [Å].	TotalIFIE at MP2 level [kcal/mol].	ESElectro static interaction energy by PIEDA [kcal/mol].	EXExchange-repulsion energy by PIEDA [kcal/mol].	CT+mixCharge transfer and mixing terms energy by PIEDA [kcal/mol].	DI(MP2)Dispersion energy by PIEDA [kcal/mol].	q(I=>J)Charge transfer value from I to J fragmens [e].
3	B	3	ASP	-1	-0.817	-0.919	3.683	-6.147	-3.122	-0.001	-1.676	-1.348	0.008
4	B	4	GLU	-1	-0.955	-0.969	6.393	0.617	0.617	0.000	0.000	0.000	0.000
5	B	5	TRP	0	0.053	0.013	2.600	-1.114	0.988	1.086	-0.802	-2.386	-0.005
6	B	6	GLU	-1	-0.797	-0.831	3.822	-0.996	-0.551	0.002	-0.098	-0.349	0.000
7	B	7	GLN	0	0.005	0.001	5.037	0.266	0.304	-0.001	-0.001	-0.036	0.000
8	B	8	LEU	0	-0.013	-0.014	7.678	0.186	0.186	0.000	0.000	0.000	0.000
9	B	9	THR	0	-0.014	-0.056	5.855	0.301	0.301	0.000	0.000	0.000	0.000
10	B	10	VAL	0	-0.069	-0.027	8.291	0.050	0.050	0.000	0.000	0.000	0.000
11	B	11	GLU	-1	-0.890	-0.966	10.663	0.006	0.006	0.000	0.000	0.000	0.000
12	B	12	LEU	0	-0.026	-0.006	10.069	0.027	0.027	0.000	0.000	0.000	0.000
13	B	13	ARG	1	0.781	0.853	7.579	0.207	0.207	0.000	0.000	0.000	0.000
14	B	14	LYS	1	0.941	0.971	13.588	0.151	0.151	0.000	0.000	0.000	0.000
15	B	15	ILE	0	-0.013	0.024	16.102	-0.007	-0.007	0.000	0.000	0.000	0.000
16	B	16	PRO	0	0.031	0.041	18.195	0.016	0.016	0.000	0.000	0.000	0.000
17	B	17	ARG	1	0.822	0.878	17.683	-0.095	-0.095	0.000	0.000	0.000	0.000
18	B	18	GLY	0	0.055	0.018	21.917	-0.016	-0.016	0.000	0.000	0.000	0.000
19	B	19	THR	0	0.014	0.014	24.600	0.016	0.016	0.000	0.000	0.000	0.000
20	B	20	GLU	-1	-0.828	-0.916	27.016	0.106	0.106	0.000	0.000	0.000	0.000
21	B	21	ALA	0	-0.056	-0.025	23.139	0.002	0.002	0.000	0.000	0.000	0.000
22	B	22	ALA	0	0.023	0.008	21.646	0.015	0.015	0.000	0.000	0.000	0.000
23	B	23	PRO	0	0.060	0.017	21.128	0.029	0.029	0.000	0.000	0.000	0.000
24	B	24	GLN	0	-0.034	-0.014	19.730	0.012	0.012	0.000	0.000	0.000	0.000
25	B	25	TYR	0	0.041	0.017	13.761	0.016	0.016	0.000	0.000	0.000	0.000
26	B	26	LEU	0	-0.003	0.006	16.607	0.055	0.055	0.000	0.000	0.000	0.000
27	B	27	ARG	1	1.008	0.991	17.527	-0.127	-0.127	0.000	0.000	0.000	0.000
28	B	28	HIS	0	-0.046	-0.010	11.834	0.018	0.018	0.000	0.000	0.000	0.000
29	B	29	LEU	0	0.012	-0.001	12.183	0.081	0.081	0.000	0.000	0.000	0.000
30	B	30	MET	0	-0.030	0.000	13.493	0.095	0.095	0.000	0.000	0.000	0.000
31	B	31	LYS	1	0.959	0.994	13.028	-0.143	-0.143	0.000	0.000	0.000	0.000
32	B	32	MET	0	-0.027	-0.011	7.668	-0.024	-0.024	0.000	0.000	0.000	0.000
33	B	33	PHE	0	-0.022	-0.016	10.059	0.298	0.298	0.000	0.000	0.000	0.000
34	B	34	VAL	0	-0.020	-0.011	11.959	0.090	0.090	0.000	0.000	0.000	0.000
35	B	35	ALA	0	-0.033	-0.012	9.422	-0.010	-0.010	0.000	0.000	0.000	0.000
36	B	36	ASP	-1	-0.884	-0.945	5.779	3.420	3.588	-0.001	-0.006	-0.160	0.000
37	B	37	PHE	0	0.052	0.030	8.207	0.306	0.306	0.000	0.000	0.000	0.000
38	B	38	GLU	-1	-0.758	-0.873	6.948	0.813	0.813	0.000	0.000	0.000	0.000
39	B	39	THR	0	0.026	0.002	2.496	-0.343	-1.656	4.734	-0.944	-2.477	-0.003
40	B	40	ALA	0	-0.024	-0.006	4.841	-0.275	-0.232	-0.001	-0.006	-0.036	0.000
41	B	41	VAL	0	-0.031	-0.012	7.750	-0.269	-0.269	0.000	0.000	0.000	0.000
42	B	42	SER	0	-0.049	0.000	4.709	-0.259	-0.179	-0.001	-0.005	-0.073	0.000
43	B	43	LYS	1	0.927	0.962	2.845	-4.008	-3.118	0.115	-0.237	-0.769	0.002
44	B	44	ARG	1	0.845	0.911	6.897	-0.741	-0.741	0.000	0.000	0.000	0.000
45	B	45	PHE	0	0.021	-0.013	7.338	-0.071	-0.071	0.000	0.000	0.000	0.000
46	B	46	ASP	-1	-0.754	-0.857	11.386	0.530	0.530	0.000	0.000	0.000	0.000
47	B	47	VAL	0	0.002	-0.002	14.041	-0.072	-0.072	0.000	0.000	0.000	0.000
48	B	48	LYS	1	0.923	0.964	10.419	-0.748	-0.748	0.000	0.000	0.000	0.000
49	B	49	PHE	0	0.014	0.010	15.271	-0.059	-0.059	0.000	0.000	0.000	0.000
50	B	50	TRP	0	0.044	0.002	17.193	-0.045	-0.045	0.000	0.000	0.000	0.000
51	B	51	ASN	0	0.016	0.012	17.143	-0.051	-0.051	0.000	0.000	0.000	0.000
52	B	52	LYS	1	0.900	0.957	18.375	-0.262	-0.262	0.000	0.000	0.000	0.000
53	B	53	LEU	0	-0.006	0.018	20.843	-0.027	-0.027	0.000	0.000	0.000	0.000
54	B	54	LYS	1	0.874	0.929	23.075	-0.191	-0.191	0.000	0.000	0.000	0.000
55	B	55	SER	0	-0.009	0.009	23.409	-0.016	-0.016	0.000	0.000	0.000	0.000
56	B	56	MET	0	0.013	0.000	24.850	-0.010	-0.010	0.000	0.000	0.000	0.000
57	B	57	MET	0	-0.047	-0.020	26.916	-0.009	-0.009	0.000	0.000	0.000	0.000
58	B	58	ASP	-1	-0.834	-0.895	28.081	0.146	0.146	0.000	0.000	0.000	0.000
59	B	59	GLU	-1	-0.961	-0.992	27.796	0.117	0.117	0.000	0.000	0.000	0.000
60	B	60	ILE	0	-0.028	-0.023	30.060	-0.009	-0.009	0.000	0.000	0.000	0.000
61	B	61	THR	0	-0.033	-0.026	32.754	-0.007	-0.007	0.000	0.000	0.000	0.000
62	B	62	LYS	1	0.889	0.930	32.031	-0.115	-0.115	0.000	0.000	0.000	0.000
63	B	63	ALA	0	-0.031	-0.013	34.725	-0.006	-0.006	0.000	0.000	0.000	0.000
64	B	64	MET	0	-0.036	-0.005	35.759	-0.004	-0.004	0.000	0.000	0.000	0.000
65	B	65	GLU	-1	-0.903	-0.953	38.970	0.060	0.060	0.000	0.000	0.000	0.000
66	B	66	ASN	0	-0.069	-0.026	38.685	0.003	0.003	0.000	0.000	0.000	0.000
67	B	67	ASP	-1	-0.792	-0.882	39.840	0.072	0.072	0.000	0.000	0.000	0.000
68	B	68	ARG	1	0.881	0.918	39.486	-0.085	-0.085	0.000	0.000	0.000	0.000
69	B	69	LEU	0	-0.019	-0.014	39.611	0.006	0.006	0.000	0.000	0.000	0.000
70	B	70	VAL	0	0.011	0.001	35.707	0.005	0.005	0.000	0.000	0.000	0.000
71	B	71	ASN	0	0.040	0.019	35.413	0.009	0.009	0.000	0.000	0.000	0.000
72	B	72	HIS	0	-0.031	-0.019	34.713	0.004	0.004	0.000	0.000	0.000	0.000
73	B	73	ASN	0	-0.043	-0.001	34.584	0.011	0.011	0.000	0.000	0.000	0.000
74	B	74	VAL	0	0.067	0.024	29.834	0.009	0.009	0.000	0.000	0.000	0.000
75	B	75	GLN	0	0.010	0.001	30.285	0.011	0.011	0.000	0.000	0.000	0.000
76	B	76	ASN	0	0.006	-0.013	30.452	0.015	0.015	0.000	0.000	0.000	0.000
77	B	77	LEU	0	-0.003	0.015	27.778	0.009	0.009	0.000	0.000	0.000	0.000
78	B	78	ALA	0	0.009	-0.009	26.433	0.015	0.015	0.000	0.000	0.000	0.000
79	B	79	ILE	0	0.000	-0.012	25.976	0.019	0.019	0.000	0.000	0.000	0.000
80	B	80	GLY	0	0.007	0.013	27.003	0.012	0.012	0.000	0.000	0.000	0.000
81	B	81	PHE	0	0.007	-0.010	22.176	0.014	0.014	0.000	0.000	0.000	0.000
82	B	82	LEU	0	-0.017	-0.010	20.822	0.029	0.029	0.000	0.000	0.000	0.000
83	B	83	THR	0	-0.006	-0.005	22.410	0.023	0.023	0.000	0.000	0.000	0.000
84	B	84	ASP	-1	-0.870	-0.940	23.654	0.227	0.227	0.000	0.000	0.000	0.000
85	B	85	LEU	0	-0.082	-0.029	16.202	0.026	0.026	0.000	0.000	0.000	0.000
86	B	86	SER	0	-0.044	-0.032	19.274	0.043	0.043	0.000	0.000	0.000	0.000
87	B	87	LEU	0	-0.015	-0.005	20.565	0.019	0.019	0.000	0.000	0.000	0.000
88	B	88	LEU	0	0.000	-0.003	18.878	0.003	0.003	0.000	0.000	0.000	0.000
89	B	89	VAL	0	-0.052	-0.020	15.422	0.036	0.036	0.000	0.000	0.000	0.000
90	B	90	HIS	0	-0.001	-0.005	17.627	0.029	0.029	0.000	0.000	0.000	0.000
91	B	91	TYR	0	-0.040	-0.019	20.268	-0.011	-0.011	0.000	0.000	0.000	0.000
92	B	92	HIS	0	0.004	0.006	16.364	0.003	0.003	0.000	0.000	0.000	0.000
93	B	93	TYR	0	-0.042	-0.019	11.620	0.081	0.081	0.000	0.000	0.000	0.000
94	B	94	GLU	-1	-0.951	-0.968	16.843	0.261	0.261	0.000	0.000	0.000	0.000
95	B	95	ILE	0	-0.057	-0.031	15.870	0.017	0.017	0.000	0.000	0.000	0.000
96	B	96	PRO	0	-0.042	-0.018	18.165	-0.033	-0.033	0.000	0.000	0.000	0.000
97	B	97	ASN	0	0.016	0.009	21.330	0.000	0.000	0.000	0.000	0.000	0.000
98	B	98	TYR	0	0.018	-0.004	18.341	-0.004	-0.004	0.000	0.000	0.000	0.000
99	B	99	GLY	0	0.071	0.035	25.127	-0.007	-0.007	0.000	0.000	0.000	0.000
100	B	100	ASN	0	-0.058	-0.042	28.828	0.014	0.014	0.000	0.000	0.000	0.000
101	B	101	ASP	-1	-0.784	-0.888	30.705	0.163	0.163	0.000	0.000	0.000	0.000
102	B	102	ILE	0	-0.025	0.004	25.292	0.000	0.000	0.000	0.000	0.000	0.000
103	B	103	SER	0	0.004	0.007	29.358	-0.004	-0.004	0.000	0.000	0.000	0.000
104	B	104	LYS	1	0.996	0.973	28.503	-0.145	-0.145	0.000	0.000	0.000	0.000
105	B	105	GLN	0	0.027	0.023	29.044	0.008	0.008	0.000	0.000	0.000	0.000
106	B	106	LEU	0	0.035	0.028	24.575	0.006	0.006	0.000	0.000	0.000	0.000
107	B	107	THR	0	-0.046	-0.024	24.183	0.028	0.028	0.000	0.000	0.000	0.000
108	B	108	TRP	0	-0.020	-0.005	25.576	0.009	0.009	0.000	0.000	0.000	0.000
109	B	109	THR	0	-0.005	-0.024	28.320	0.001	0.001	0.000	0.000	0.000	0.000
110	B	110	PRO	0	0.010	-0.018	26.206	0.007	0.007	0.000	0.000	0.000	0.000
111	B	111	ASP	-1	-0.907	-0.946	27.216	0.141	0.141	0.000	0.000	0.000	0.000
112	B	112	VAL	0	-0.031	-0.005	27.354	-0.009	-0.009	0.000	0.000	0.000	0.000
113	B	113	PHE	0	-0.030	-0.013	23.888	0.009	0.009	0.000	0.000	0.000	0.000
114	B	114	LEU	0	0.024	0.010	25.020	-0.010	-0.010	0.000	0.000	0.000	0.000
115	B	115	ASN	0	-0.027	-0.011	22.097	-0.002	-0.002	0.000	0.000	0.000	0.000
116	B	116	ARG	1	0.922	0.981	19.225	-0.269	-0.269	0.000	0.000	0.000	0.000
117	B	117	LYS	1	0.982	0.993	12.139	-0.640	-0.640	0.000	0.000	0.000	0.000
118	B	118	PRO	0	0.114	0.066	15.616	0.030	0.030	0.000	0.000	0.000	0.000
119	B	119	ILE	0	-0.011	0.005	13.345	0.085	0.085	0.000	0.000	0.000	0.000
120	B	120	LYS	1	0.790	0.871	9.858	-0.877	-0.877	0.000	0.000	0.000	0.000
121	B	121	SER	0	0.032	0.015	10.115	-0.105	-0.105	0.000	0.000	0.000	0.000
122	B	122	LYS	1	0.941	0.962	12.344	-0.328	-0.328	0.000	0.000	0.000	0.000
123	B	123	LYS	1	0.997	1.025	12.569	-0.376	-0.376	0.000	0.000	0.000	0.000
124	B	124	ASN	0	0.034	0.001	8.335	-0.050	-0.050	0.000	0.000	0.000	0.000
125	B	125	SER	0	0.006	-0.010	12.121	-0.022	-0.022	0.000	0.000	0.000	0.000
126	B	126	ARG	1	0.931	0.986	15.185	-0.308	-0.308	0.000	0.000	0.000	0.000
127	B	127	VAL	0	-0.010	-0.015	14.210	-0.026	-0.026	0.000	0.000	0.000	0.000
128	B	128	PHE	0	0.035	0.013	13.995	-0.012	-0.012	0.000	0.000	0.000	0.000
129	B	129	MET	0	0.010	-0.003	15.903	-0.035	-0.035	0.000	0.000	0.000	0.000
130	B	130	ALA	0	0.042	0.023	19.347	-0.026	-0.026	0.000	0.000	0.000	0.000
131	B	131	TYR	0	0.021	0.020	17.642	-0.032	-0.032	0.000	0.000	0.000	0.000
132	B	132	VAL	0	0.012	-0.001	18.385	-0.024	-0.024	0.000	0.000	0.000	0.000
133	B	133	LEU	0	-0.008	-0.005	20.852	-0.026	-0.026	0.000	0.000	0.000	0.000
134	B	134	LEU	0	0.019	0.020	21.629	-0.022	-0.022	0.000	0.000	0.000	0.000
135	B	135	ARG	1	0.857	0.910	20.837	-0.292	-0.292	0.000	0.000	0.000	0.000
136	B	136	MET	0	0.019	0.012	24.075	-0.014	-0.014	0.000	0.000	0.000	0.000
137	B	137	GLY	0	0.047	0.024	26.469	-0.018	-0.018	0.000	0.000	0.000	0.000
138	B	138	ASP	-1	-0.818	-0.882	25.791	0.196	0.196	0.000	0.000	0.000	0.000
139	B	139	LEU	0	-0.075	-0.035	25.903	-0.014	-0.014	0.000	0.000	0.000	0.000
140	B	140	MET	0	-0.054	-0.020	29.458	-0.013	-0.013	0.000	0.000	0.000	0.000
141	B	141	ARG	1	0.923	0.971	29.734	-0.164	-0.164	0.000	0.000	0.000	0.000
142	B	142	TYR	0	-0.025	-0.006	27.616	-0.009	-0.009	0.000	0.000	0.000	0.000
143	B	143	LYS	1	0.906	0.967	33.621	-0.131	-0.131	0.000	0.000	0.000	0.000
144	B	144	GLU	-1	-0.870	-0.926	35.727	0.088	0.088	0.000	0.000	0.000	0.000
145	B	145	ASN	0	-0.026	-0.005	35.968	-0.005	-0.005	0.000	0.000	0.000	0.000
146	B	146	TYR	0	0.083	0.013	35.935	0.009	0.009	0.000	0.000	0.000	0.000
147	B	147	PRO	0	0.061	0.038	36.293	0.005	0.005	0.000	0.000	0.000	0.000
148	B	148	LYS	1	0.834	0.906	33.833	-0.123	-0.123	0.000	0.000	0.000	0.000
149	B	149	ALA	0	0.003	0.008	31.837	0.009	0.009	0.000	0.000	0.000	0.000
150	B	150	GLN	0	-0.024	-0.012	31.569	0.007	0.007	0.000	0.000	0.000	0.000
151	B	151	GLU	-1	-0.803	-0.883	32.731	0.138	0.138	0.000	0.000	0.000	0.000
152	B	152	TYR	0	-0.047	-0.031	27.527	0.005	0.005	0.000	0.000	0.000	0.000
153	B	153	TYR	0	-0.013	-0.036	27.625	0.010	0.010	0.000	0.000	0.000	0.000
154	B	154	GLU	-1	-0.853	-0.920	28.473	0.144	0.144	0.000	0.000	0.000	0.000
155	B	155	GLN	0	-0.022	-0.010	27.412	0.017	0.017	0.000	0.000	0.000	0.000
156	B	156	SER	0	-0.050	-0.035	23.340	0.007	0.007	0.000	0.000	0.000	0.000
157	B	157	CYS	0	-0.015	0.001	24.279	0.010	0.010	0.000	0.000	0.000	0.000
158	B	158	ARG	1	0.867	0.928	26.191	-0.179	-0.179	0.000	0.000	0.000	0.000
159	B	159	ILE	0	-0.115	-0.048	20.941	0.006	0.006	0.000	0.000	0.000	0.000
160	B	160	ASN	0	-0.015	-0.045	19.160	0.006	0.006	0.000	0.000	0.000	0.000
161	B	161	PRO	0	0.064	0.054	22.143	0.003	0.003	0.000	0.000	0.000	0.000
162	B	162	ALA	0	-0.025	0.005	20.543	-0.010	-0.010	0.000	0.000	0.000	0.000
163	B	163	ASP	-1	-0.888	-0.957	19.881	0.312	0.312	0.000	0.000	0.000	0.000
164	B	164	GLY	0	0.062	0.019	22.107	-0.013	-0.013	0.000	0.000	0.000	0.000
165	B	165	ALA	0	0.009	0.004	23.073	-0.016	-0.016	0.000	0.000	0.000	0.000
166	B	166	VAL	0	0.017	0.000	23.706	-0.013	-0.013	0.000	0.000	0.000	0.000
167	B	167	TRP	0	0.000	-0.010	26.289	-0.017	-0.017	0.000	0.000	0.000	0.000
168	B	168	ASN	0	0.060	0.017	28.207	-0.017	-0.017	0.000	0.000	0.000	0.000
169	B	169	GLN	0	-0.042	-0.024	27.057	-0.018	-0.018	0.000	0.000	0.000	0.000
170	B	170	LEU	0	0.022	0.014	29.965	-0.008	-0.008	0.000	0.000	0.000	0.000
171	B	171	GLY	0	0.050	0.026	32.372	-0.009	-0.009	0.000	0.000	0.000	0.000
172	B	172	LEU	0	-0.059	-0.031	31.202	-0.009	-0.009	0.000	0.000	0.000	0.000
173	B	173	ILE	0	-0.010	-0.008	33.496	-0.007	-0.007	0.000	0.000	0.000	0.000
174	B	174	SER	0	-0.006	-0.004	36.024	-0.008	-0.008	0.000	0.000	0.000	0.000
175	B	175	SER	0	-0.020	-0.006	37.872	-0.007	-0.007	0.000	0.000	0.000	0.000
176	B	176	LEU	0	-0.062	-0.020	36.739	-0.005	-0.005	0.000	0.000	0.000	0.000
177	B	177	GLY	0	-0.034	0.000	40.303	-0.004	-0.004	0.000	0.000	0.000	0.000
178	B	178	ALA	0	-0.012	-0.008	42.436	-0.003	-0.003	0.000	0.000	0.000	0.000
179	B	179	LYS	1	0.833	0.917	40.010	-0.104	-0.104	0.000	0.000	0.000	0.000
180	B	180	ASN	0	0.032	-0.016	41.420	0.007	0.007	0.000	0.000	0.000	0.000
181	B	181	LEU	0	0.026	0.025	41.506	0.002	0.002	0.000	0.000	0.000	0.000
182	B	182	GLU	-1	-0.741	-0.861	38.931	0.102	0.102	0.000	0.000	0.000	0.000
183	B	183	SER	0	-0.021	-0.022	37.346	0.008	0.008	0.000	0.000	0.000	0.000
184	B	184	VAL	0	0.024	0.016	36.691	0.006	0.006	0.000	0.000	0.000	0.000
185	B	185	TYR	0	0.055	0.035	34.437	0.005	0.005	0.000	0.000	0.000	0.000
186	B	186	PHE	0	0.007	-0.001	33.095	0.007	0.007	0.000	0.000	0.000	0.000
187	B	187	HIS	0	-0.028	-0.020	32.252	0.013	0.013	0.000	0.000	0.000	0.000
188	B	188	THR	0	-0.007	-0.005	32.377	0.003	0.003	0.000	0.000	0.000	0.000
189	B	189	ARG	1	0.796	0.890	29.215	-0.142	-0.142	0.000	0.000	0.000	0.000
190	B	190	ALA	0	-0.036	-0.026	28.165	0.010	0.010	0.000	0.000	0.000	0.000
191	B	191	LEU	0	-0.049	-0.017	27.772	0.010	0.010	0.000	0.000	0.000	0.000
192	B	192	HIS	0	0.003	-0.002	28.882	0.007	0.007	0.000	0.000	0.000	0.000
193	B	193	ALA	0	-0.008	0.012	25.373	0.001	0.001	0.000	0.000	0.000	0.000
194	B	194	THR	0	-0.012	-0.019	21.204	0.001	0.001	0.000	0.000	0.000	0.000
195	B	195	MET	0	-0.096	-0.038	16.112	0.011	0.011	0.000	0.000	0.000	0.000
196	B	196	GLU	-1	-0.947	-0.944	21.636	0.170	0.170	0.000	0.000	0.000	0.000
197	B	197	PHE	0	-0.024	-0.008	23.992	0.009	0.009	0.000	0.000	0.000	0.000
198	B	198	PRO	0	0.066	0.013	24.881	-0.012	-0.012	0.000	0.000	0.000	0.000
199	B	199	THR	0	-0.026	-0.021	27.733	-0.009	-0.009	0.000	0.000	0.000	0.000
200	B	200	ALA	0	0.032	0.021	29.630	-0.008	-0.008	0.000	0.000	0.000	0.000
201	B	201	SER	0	0.006	0.027	31.574	-0.009	-0.009	0.000	0.000	0.000	0.000
202	B	202	GLY	0	0.058	0.040	33.519	-0.007	-0.007	0.000	0.000	0.000	0.000
203	B	203	GLY	0	-0.010	0.001	34.390	-0.006	-0.006	0.000	0.000	0.000	0.000
204	B	204	LEU	0	0.028	0.006	34.991	-0.005	-0.005	0.000	0.000	0.000	0.000
205	B	205	THR	0	0.004	-0.010	37.509	-0.006	-0.006	0.000	0.000	0.000	0.000
206	B	206	ASN	0	-0.053	-0.040	38.911	-0.007	-0.007	0.000	0.000	0.000	0.000
207	B	207	ILE	0	-0.021	0.011	39.656	-0.004	-0.004	0.000	0.000	0.000	0.000
208	B	208	PHE	0	0.062	0.027	39.989	-0.004	-0.004	0.000	0.000	0.000	0.000
209	B	209	LYS	1	0.951	0.973	42.227	-0.075	-0.075	0.000	0.000	0.000	0.000
210	B	210	ASN	0	-0.098	-0.044	44.346	-0.005	-0.005	0.000	0.000	0.000	0.000
211	B	211	PHE	0	-0.035	-0.032	45.770	-0.001	-0.001	0.000	0.000	0.000	0.000
212	B	212	ALA	0	0.038	0.033	47.833	-0.002	-0.002	0.000	0.000	0.000	0.000
213	B	213	ASN	0	-0.034	-0.007	49.629	-0.003	-0.003	0.000	0.000	0.000	0.000
214	B	214	ARG	1	0.911	0.968	49.768	-0.063	-0.063	0.000	0.000	0.000	0.000
215	B	215	ASP	-1	-0.828	-0.936	54.363	0.043	0.043	0.000	0.000	0.000	0.000
216	B	216	ILE	0	0.017	0.001	53.431	0.000	0.000	0.000	0.000	0.000	0.000
217	B	217	SER	0	-0.029	-0.027	57.031	-0.001	-0.001	0.000	0.000	0.000	0.000
218	B	218	ARG	1	0.781	0.915	59.637	-0.042	-0.042	0.000	0.000	0.000	0.000
219	B	219	PRO	0	0.014	0.008	59.158	0.001	0.001	0.000	0.000	0.000	0.000
220	B	220	MET	0	-0.019	-0.001	54.470	0.002	0.002	0.000	0.000	0.000	0.000
221	B	221	PRO	0	-0.010	-0.010	52.567	0.000	0.000	0.000	0.000	0.000	0.000
222	B	222	ILE	0	0.088	0.040	51.255	0.000	0.000	0.000	0.000	0.000	0.000
223	B	223	LYS	1	0.931	0.956	47.144	-0.070	-0.070	0.000	0.000	0.000	0.000
224	B	224	ASP	-1	-0.857	-0.924	48.335	0.068	0.068	0.000	0.000	0.000	0.000
225	B	225	LEU	0	0.046	0.024	50.161	0.000	0.000	0.000	0.000	0.000	0.000
226	B	226	TYR	0	0.036	0.003	43.176	0.001	0.001	0.000	0.000	0.000	0.000
227	B	227	LEU	0	-0.032	-0.015	43.624	0.001	0.001	0.000	0.000	0.000	0.000
228	B	228	SER	0	-0.037	-0.043	47.037	0.001	0.001	0.000	0.000	0.000	0.000
229	B	229	CYS	0	-0.005	0.004	49.745	-0.002	-0.002	0.000	0.000	0.000	0.000
230	B	230	LEU	0	0.025	0.024	41.850	0.000	0.000	0.000	0.000	0.000	0.000
231	B	231	GLY	0	0.003	-0.007	45.407	0.001	0.001	0.000	0.000	0.000	0.000
232	B	232	ARG	1	0.733	0.839	46.434	-0.050	-0.050	0.000	0.000	0.000	0.000
233	B	233	ILE	0	0.014	0.027	45.588	-0.001	-0.001	0.000	0.000	0.000	0.000
234	B	234	HIS	0	-0.009	0.000	40.340	0.003	0.003	0.000	0.000	0.000	0.000
235	B	235	PHE	0	-0.123	-0.067	43.627	0.001	0.001	0.000	0.000	0.000	0.000
236	B	236	LEU	0	0.041	0.030	46.724	-0.003	-0.003	0.000	0.000	0.000	0.000
237	B	237	LEU	0	-0.057	-0.034	49.091	-0.003	-0.003	0.000	0.000	0.000	0.000
238	B	238	GLU	-1	-0.946	-0.971	52.040	0.042	0.042	0.000	0.000	0.000	0.000
239	B	239	ILE	0	-0.037	-0.020	51.119	0.000	0.000	0.000	0.000	0.000	0.000
240	B	240	GLU	-1	-0.800	-0.886	55.218	0.044	0.044	0.000	0.000	0.000	0.000
241	B	241	ASP	-1	-0.868	-0.929	58.705	0.040	0.040	0.000	0.000	0.000	0.000
242	B	242	SER	0	0.001	0.008	56.441	0.000	0.000	0.000	0.000	0.000	0.000
243	B	243	SER	0	0.031	0.022	57.049	0.002	0.002	0.000	0.000	0.000	0.000
244	B	244	VAL	0	0.074	0.031	58.172	0.001	0.001	0.000	0.000	0.000	0.000
245	B	245	HIS	0	-0.007	-0.013	55.462	0.002	0.002	0.000	0.000	0.000	0.000
246	B	246	LEU	0	-0.018	-0.022	51.977	0.002	0.002	0.000	0.000	0.000	0.000
247	B	247	GLN	0	0.013	0.018	53.515	0.003	0.003	0.000	0.000	0.000	0.000
248	B	248	LYS	1	1.016	1.016	54.843	-0.050	-0.050	0.000	0.000	0.000	0.000
249	B	249	ILE	0	-0.044	-0.032	49.594	0.002	0.002	0.000	0.000	0.000	0.000
250	B	250	GLY	0	0.017	0.005	50.134	0.003	0.003	0.000	0.000	0.000	0.000
251	B	251	GLU	-1	-0.941	-0.984	50.519	0.051	0.051	0.000	0.000	0.000	0.000
252	B	252	GLU	-1	-0.984	-0.988	49.203	0.066	0.066	0.000	0.000	0.000	0.000
253	B	253	ALA	0	-0.035	-0.041	46.405	0.003	0.003	0.000	0.000	0.000	0.000
254	B	254	ALA	0	-0.003	0.010	46.183	0.003	0.003	0.000	0.000	0.000	0.000
255	B	255	THR	0	-0.023	0.002	46.602	0.002	0.002	0.000	0.000	0.000	0.000
256	B	256	SER	0	0.037	0.017	43.779	0.004	0.004	0.000	0.000	0.000	0.000
257	B	257	LYS	1	0.919	0.931	35.728	-0.115	-0.115	0.000	0.000	0.000	0.000
258	B	258	GLU	-1	-1.003	-1.012	39.339	0.099	0.099	0.000	0.000	0.000	0.000
259	B	259	MET	0	-0.022	-0.001	40.770	-0.001	-0.001	0.000	0.000	0.000	0.000
260	B	260	ILE	0	0.067	0.045	40.266	0.000	0.000	0.000	0.000	0.000	0.000
261	B	261	VAL	0	0.004	-0.005	35.224	0.001	0.001	0.000	0.000	0.000	0.000
262	B	262	PRO	0	-0.043	-0.032	37.769	0.003	0.003	0.000	0.000	0.000	0.000
263	B	263	LEU	0	0.006	0.017	39.096	-0.001	-0.001	0.000	0.000	0.000	0.000
264	B	264	MET	0	0.015	0.021	36.427	-0.001	-0.001	0.000	0.000	0.000	0.000
265	B	265	SER	0	-0.029	-0.012	35.803	0.002	0.002	0.000	0.000	0.000	0.000
266	B	266	VAL	0	-0.034	-0.019	37.150	0.000	0.000	0.000	0.000	0.000	0.000
267	B	267	TYR	0	0.051	0.027	40.241	-0.003	-0.003	0.000	0.000	0.000	0.000
268	B	268	LYS	1	0.959	0.974	31.865	-0.111	-0.111	0.000	0.000	0.000	0.000
269	B	269	HIS	0	-0.099	-0.046	37.289	0.002	0.002	0.000	0.000	0.000	0.000
270	B	270	LEU	0	-0.006	-0.016	38.458	-0.002	-0.002	0.000	0.000	0.000	0.000
271	B	271	GLU	-1	-0.919	-0.931	39.949	0.069	0.069	0.000	0.000	0.000	0.000
272	B	272	ASP	-1	-0.943	-0.961	41.377	0.060	0.060	0.000	0.000	0.000	0.000
273	B	273	GLY	0	-0.038	-0.018	43.877	-0.002	-0.002	0.000	0.000	0.000	0.000
274	B	274	THR	0	-0.067	-0.082	46.845	-0.001	-0.001	0.000	0.000	0.000	0.000
275	B	275	GLU	-1	-0.914	-0.971	49.599	0.041	0.041	0.000	0.000	0.000	0.000
276	B	276	LEU	0	-0.057	-0.032	50.204	0.000	0.000	0.000	0.000	0.000	0.000
277	B	277	GLU	-1	-0.782	-0.852	44.069	0.060	0.060	0.000	0.000	0.000	0.000
278	B	278	GLN	0	0.019	0.025	48.336	0.003	0.003	0.000	0.000	0.000	0.000
279	B	279	ARG	1	0.950	0.988	50.761	-0.046	-0.046	0.000	0.000	0.000	0.000
280	B	280	ALA	0	-0.024	-0.015	47.583	0.000	0.000	0.000	0.000	0.000	0.000
281	B	281	VAL	0	0.044	0.011	45.573	0.002	0.002	0.000	0.000	0.000	0.000
282	B	282	GLU	-1	-0.879	-0.936	48.080	0.048	0.048	0.000	0.000	0.000	0.000
283	B	283	TYR	0	-0.017	-0.016	50.194	0.000	0.000	0.000	0.000	0.000	0.000
284	B	284	VAL	0	-0.032	-0.028	44.825	0.001	0.001	0.000	0.000	0.000	0.000
285	B	285	LYS	1	0.915	0.966	48.082	-0.047	-0.047	0.000	0.000	0.000	0.000
286	B	286	THR	0	-0.022	-0.003	49.796	-0.001	-0.001	0.000	0.000	0.000	0.000
287	B	287	ILE	0	-0.049	-0.023	48.119	0.000	0.000	0.000	0.000	0.000	0.000
288	B	288	TRP	0	-0.036	-0.018	41.114	0.002	0.002	0.000	0.000	0.000	0.000
289	B	289	CYS	0	0.024	0.018	48.145	0.000	0.000	0.000	0.000	0.000	0.000
290	B	290	THR	0	-0.042	-0.007	51.022	-0.001	-0.001	0.000	0.000	0.000	0.000
291	B	291	ALA	0	-0.018	-0.011	47.914	0.000	0.000	0.000	0.000	0.000	0.000
292	B	292	TYR	0	0.007	-0.005	47.114	0.001	0.001	0.000	0.000	0.000	0.000
293	B	293	ARG	1	0.945	0.964	49.484	-0.046	-0.046	0.000	0.000	0.000	0.000
294	B	294	SER	0	-0.005	0.007	52.066	0.000	0.000	0.000	0.000	0.000	0.000
295	B	295	LEU	0	-0.018	-0.014	45.412	0.000	0.000	0.000	0.000	0.000	0.000
296	B	296	LEU	0	-0.009	0.002	49.320	0.001	0.001	0.000	0.000	0.000	0.000
297	B	297	LYS	1	0.937	0.978	51.402	-0.048	-0.048	0.000	0.000	0.000	0.000
298	B	298	THR	0	-0.030	-0.013	51.099	0.000	0.000	0.000	0.000	0.000	0.000
299	B	299	LEU	0	-0.067	-0.052	46.749	0.001	0.001	0.000	0.000	0.000	0.000
300	B	300	ASP	-1	-0.832	-0.921	50.825	0.048	0.048	0.000	0.000	0.000	0.000
301	B	301	ASP	-1	-0.804	-0.899	53.918	0.047	0.047	0.000	0.000	0.000	0.000
302	B	302	TYR	0	-0.086	-0.057	49.922	0.000	0.000	0.000	0.000	0.000	0.000
303	B	303	LYS	1	0.761	0.876	52.556	-0.048	-0.048	0.000	0.000	0.000	0.000
304	B	304	GLU	-1	-0.941	-0.966	53.658	0.042	0.042	0.000	0.000	0.000	0.000
305	B	305	GLU	-1	-1.023	-1.007	56.008	0.049	0.049	0.000	0.000	0.000	0.000
306	B	306	SER	0	-0.079	-0.041	54.526	0.001	0.001	0.000	0.000	0.000	0.000
307	B	307	LYS	1	0.923	0.984	50.565	-0.057	-0.057	0.000	0.000	0.000	0.000
308	B	308	LYS	1	0.951	0.976	44.744	-0.071	-0.071	0.000	0.000	0.000	0.000
309	B	309	LEU	0	0.112	0.039	44.235	0.002	0.002	0.000	0.000	0.000	0.000
310	B	310	ALA	0	-0.054	-0.059	42.613	0.002	0.002	0.000	0.000	0.000	0.000
311	B	311	ASP	-1	-0.979	-0.984	43.359	0.073	0.073	0.000	0.000	0.000	0.000
312	B	312	VAL	0	-0.002	0.009	44.922	0.000	0.000	0.000	0.000	0.000	0.000
313	B	313	PRO	0	-0.007	0.000	39.595	0.001	0.001	0.000	0.000	0.000	0.000
314	B	314	HIS	0	-0.005	-0.025	37.863	-0.003	-0.003	0.000	0.000	0.000	0.000
315	B	315	LEU	0	0.043	0.029	40.768	0.001	0.001	0.000	0.000	0.000	0.000
316	B	316	LEU	0	0.052	0.031	41.625	-0.001	-0.001	0.000	0.000	0.000	0.000
317	B	317	HIS	0	-0.043	-0.034	34.917	0.001	0.001	0.000	0.000	0.000	0.000
318	B	318	ILE	0	-0.024	-0.003	39.343	0.003	0.003	0.000	0.000	0.000	0.000
319	B	319	LEU	0	0.082	0.048	41.560	0.000	0.000	0.000	0.000	0.000	0.000
320	B	320	ALA	0	0.013	-0.002	38.618	-0.001	-0.001	0.000	0.000	0.000	0.000
321	B	321	LEU	0	-0.056	-0.035	35.823	0.002	0.002	0.000	0.000	0.000	0.000
322	B	322	LEU	0	0.024	0.005	39.385	0.000	0.000	0.000	0.000	0.000	0.000
323	B	323	LEU	0	0.031	0.019	41.586	-0.002	-0.002	0.000	0.000	0.000	0.000
324	B	324	CYS	0	-0.119	-0.032	37.328	0.002	0.002	0.000	0.000	0.000	0.000
325	B	325	ALA	0	-0.009	-0.008	39.542	0.001	0.001	0.000	0.000	0.000	0.000
326	B	326	PRO	0	0.104	0.046	41.461	-0.002	-0.002	0.000	0.000	0.000	0.000
327	B	327	LYS	1	0.834	0.905	43.206	-0.064	-0.064	0.000	0.000	0.000	0.000
328	B	328	LEU	0	-0.054	-0.036	44.412	-0.002	-0.002	0.000	0.000	0.000	0.000
329	B	329	LEU	0	-0.002	-0.011	46.247	-0.001	-0.001	0.000	0.000	0.000	0.000
330	B	330	ARG	1	0.989	1.016	47.248	-0.052	-0.052	0.000	0.000	0.000	0.000
331	B	331	GLY	0	-0.062	-0.027	51.393	0.000	0.000	0.000	0.000	0.000	0.000
332	B	332	ILE	0	-0.098	-0.058	51.477	-0.001	-0.001	0.000	0.000	0.000	0.000
333	B	333	GLU	-1	-0.766	-0.885	52.264	0.046	0.046	0.000	0.000	0.000	0.000
334	B	334	ASP	-1	-0.837	-0.920	54.308	0.037	0.037	0.000	0.000	0.000	0.000
335	B	335	GLN	0	-0.058	-0.021	57.423	0.001	0.001	0.000	0.000	0.000	0.000
336	B	336	THR	0	-0.044	-0.023	53.278	0.000	0.000	0.000	0.000	0.000	0.000
337	B	337	GLU	-1	-0.847	-0.906	54.358	0.043	0.043	0.000	0.000	0.000	0.000
338	B	338	ASP	-1	-0.883	-0.939	55.042	0.040	0.040	0.000	0.000	0.000	0.000
339	B	339	GLU	-1	-0.925	-0.975	54.320	0.049	0.049	0.000	0.000	0.000	0.000
340	B	340	VAL	0	0.003	0.006	49.814	0.003	0.003	0.000	0.000	0.000	0.000
341	B	341	THR	0	0.044	0.026	51.191	0.002	0.002	0.000	0.000	0.000	0.000
342	B	342	SER	0	-0.033	-0.004	52.912	0.001	0.001	0.000	0.000	0.000	0.000
343	B	343	ILE	0	0.027	0.011	48.152	0.002	0.002	0.000	0.000	0.000	0.000
344	B	344	CYS	0	-0.054	-0.036	48.138	0.003	0.003	0.000	0.000	0.000	0.000
345	B	345	GLU	-1	-0.890	-0.933	48.754	0.047	0.047	0.000	0.000	0.000	0.000
346	B	346	TRP	0	-0.065	-0.036	49.397	0.001	0.001	0.000	0.000	0.000	0.000
347	B	347	LEU	0	-0.061	-0.034	44.110	0.002	0.002	0.000	0.000	0.000	0.000
348	B	348	LEU	0	-0.044	-0.027	45.557	0.002	0.002	0.000	0.000	0.000	0.000
349	B	349	CYS	0	-0.067	-0.012	46.913	0.000	0.000	0.000	0.000	0.000	0.000
350	B	350	ALA	0	-0.009	-0.020	45.311	0.000	0.000	0.000	0.000	0.000	0.000
351	B	351	ASN	0	0.013	0.007	45.547	0.001	0.001	0.000	0.000	0.000	0.000
352	B	352	CYS	0	-0.078	-0.013	42.657	0.001	0.001	0.000	0.000	0.000	0.000
353	B	353	ASP	-1	-0.874	-0.934	39.346	0.084	0.084	0.000	0.000	0.000	0.000
354	B	354	GLU	-1	-0.930	-0.979	37.598	0.078	0.078	0.000	0.000	0.000	0.000
355	B	355	LYS	1	0.830	0.899	32.418	-0.098	-0.098	0.000	0.000	0.000	0.000
356	B	356	ILE	0	0.067	0.066	36.046	-0.002	-0.002	0.000	0.000	0.000	0.000
357	B	357	LYS	1	0.831	0.904	31.053	-0.130	-0.130	0.000	0.000	0.000	0.000
358	B	358	ASP	-1	-0.707	-0.844	31.595	0.133	0.133	0.000	0.000	0.000	0.000
359	B	359	SER	0	-0.129	-0.067	32.431	-0.003	-0.003	0.000	0.000	0.000	0.000
360	B	360	ASP	-1	-0.775	-0.871	33.091	0.119	0.119	0.000	0.000	0.000	0.000
361	B	361	ALA	0	-0.051	-0.021	28.135	0.005	0.005	0.000	0.000	0.000	0.000
362	B	362	PHE	0	0.064	0.034	29.313	0.007	0.007	0.000	0.000	0.000	0.000
363	B	363	GLY	0	0.049	0.035	28.565	0.002	0.002	0.000	0.000	0.000	0.000
364	B	364	TYR	0	-0.102	-0.062	22.324	0.018	0.018	0.000	0.000	0.000	0.000
365	B	365	PHE	0	-0.021	-0.021	26.422	0.006	0.006	0.000	0.000	0.000	0.000
366	B	366	HIS	0	0.038	0.008	24.910	-0.009	-0.009	0.000	0.000	0.000	0.000
367	B	367	CYS	0	-0.046	0.004	29.324	-0.006	-0.006	0.000	0.000	0.000	0.000
368	B	368	LEU	0	-0.007	-0.005	32.608	-0.002	-0.002	0.000	0.000	0.000	0.000
369	B	369	GLN	0	0.052	0.028	28.720	-0.002	-0.002	0.000	0.000	0.000	0.000
370	B	370	ARG	1	0.849	0.909	32.271	-0.091	-0.091	0.000	0.000	0.000	0.000
371	B	371	ILE	0	0.076	0.041	32.906	-0.005	-0.005	0.000	0.000	0.000	0.000
372	B	372	GLN	0	-0.023	-0.005	28.656	0.013	0.013	0.000	0.000	0.000	0.000
373	B	373	TYR	0	0.029	0.037	29.246	-0.003	-0.003	0.000	0.000	0.000	0.000
374	B	374	PRO	0	-0.051	-0.049	28.836	0.005	0.005	0.000	0.000	0.000	0.000
375	B	375	LEU	0	0.053	0.023	31.412	-0.003	-0.003	0.000	0.000	0.000	0.000
376	B	376	THR	0	-0.063	-0.023	34.617	-0.001	-0.001	0.000	0.000	0.000	0.000
377	B	377	ARG	1	0.963	0.983	36.828	-0.071	-0.071	0.000	0.000	0.000	0.000
378	B	378	THR	0	0.081	0.036	40.058	-0.003	-0.003	0.000	0.000	0.000	0.000
379	B	379	GLN	0	-0.011	-0.017	34.098	-0.001	-0.001	0.000	0.000	0.000	0.000
380	B	380	LEU	0	0.020	0.016	39.273	0.000	0.000	0.000	0.000	0.000	0.000
381	B	381	ALA	0	0.061	0.030	41.060	-0.002	-0.002	0.000	0.000	0.000	0.000
382	B	382	GLN	0	-0.014	-0.016	40.870	0.000	0.000	0.000	0.000	0.000	0.000
383	B	383	LYS	1	0.786	0.896	39.290	-0.072	-0.072	0.000	0.000	0.000	0.000
384	B	384	LEU	0	0.050	0.002	42.470	-0.001	-0.001	0.000	0.000	0.000	0.000
385	B	385	VAL	0	0.041	0.020	45.858	-0.002	-0.002	0.000	0.000	0.000	0.000
386	B	386	GLU	-1	-0.883	-0.928	41.870	0.063	0.063	0.000	0.000	0.000	0.000
387	B	387	ILE	0	-0.106	-0.058	43.699	0.000	0.000	0.000	0.000	0.000	0.000
388	B	388	GLU	-1	-0.870	-0.946	47.114	0.045	0.045	0.000	0.000	0.000	0.000
389	B	389	ASP	-1	-0.981	-0.982	48.845	0.043	0.043	0.000	0.000	0.000	0.000
390	B	390	GLU	-1	-1.059	-1.007	46.869	0.051	0.051	0.000	0.000	0.000	0.000
391	B	391	ASP	-1	-1.007	-1.005	50.261	0.039	0.039	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(B:1:MET)